[5-fluoro-2-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 94346
• Molecular Formular: C8H8BFO4
• Molecular Mass: 197.9561232
• Monoisotopic Mass: 198.04996736
• SMILES: Fc1ccc(c(c1)B(O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1B(O)O)F
• InChI: InChI=1S/C8H8BFO4/c1-14-8(11)6-3-2-5(10)4-7(6)9(12)13/h2-4,12-13H,1H3
• InChIKey: CHDCMVDJRAQCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-fluoro-2-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 5-fluoro-2-(methoxycarbonyl)phenylboronic acid
• Synonyms: 5-Fluoro-2-(methoxycarbonyl)benzeneboronic acid 96%; 5-FLUORO-2-METHOXYCARBONYLPHENYLBORONIC ACID; Methyl 2-borono-4-fluorobenzoate; 5-Fluoro-2-(methoxycarbonyl)benzeneboronic acid; 5-氟-2-(甲氧基羰基)苯硼酸

Database IDs

• CAS Number: 850568-05-7
• MDL Number: MFCD03095367
• PubChem SID: 162081000
• PubChem CID: 4374269

CALCULATED PROPERTIES

• Acid pKa: 8.036758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9256468
• LogD (pH = 7.4): 1.8371037
• Log P: 1.9269
• Molar Refractivity: 42.8452 cm^3
• Polarizability: 17.744558 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148°C; 146-148°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%